Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | 4.00 | 4.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.825 | 0.542 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NaCl | Sodium Chloride | 2.405 |
Highest value | Na2Cl2 | Disodium dichloride | 3.984 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaCl- | sodium chloride anion | 2.458 | 1 | 2 |
NaCl | Sodium Chloride | 2.405 | 1 | 2 |
NaCl+ | sodium chloride cation | 2.522 | 1 | 2 |
Na2Cl2 | Disodium dichloride | 3.257 | 1 | 2 |
2.573 | 1 | 3 | ||
2.573 | 2 | 4 | ||
3.984 | 3 | 4 |